4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

C24H24ClF5N2O4S — CID 118353781

IUPAC4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2CCC(Oc3cc(C(F)(F)F)cc(Cl)c3F)CC2)cc1F
InChIInChI=1S/C24H24ClF5N2O4S/c1-37(34,35)31-23(33)18-11-17(13-2-3-13)14(8-20(18)26)12-32-6-4-16(5-7-32)36-21-10-15(24(28,29)30)9-19(25)22(21)27/h8-11,13,16H,2-7,12H2,1H3,(H,31,33)
InChIKeyGGYHNXFOKNSWSJ-UHFFFAOYSA-N
MW566.98 g/mol
LogP5.25
Rot. Bonds7

About 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118353781) has the molecular formula C24H24ClF5N2O4S and a molecular weight of 566.98 g/mol. Its IUPAC name is 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
PubChem CID118353781
Molecular FormulaC24H24ClF5N2O4S
Molecular Weight566.98 g/mol
Exact Mass566.11
IUPAC Name4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2CCC(Oc3cc(C(F)(F)F)cc(Cl)c3F)CC2)cc1F
InChIInChI=1S/C24H24ClF5N2O4S/c1-37(34,35)31-23(33)18-11-17(13-2-3-13)14(8-20(18)26)12-32-6-4-16(5-7-32)36-21-10-15(24(28,29)30)9-19(25)22(21)27/h8-11,13,16H,2-7,12H2,1H3,(H,31,33)
InChIKeyGGYHNXFOKNSWSJ-UHFFFAOYSA-N
XLogP5.25
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.98
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (CID 118353781) is 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2CCC(Oc3cc(C(F)(F)F)cc(Cl)c3F)CC2)cc1F.
What is the InChIKey of 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is GGYHNXFOKNSWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF5N2O4S/c1-37(34,35)31-23(33)18-11-17(13-2-3-13)14(8-20(18)26)12-32-6-4-16(5-7-32)36-21-10-15(24(28,29)30)9-19(25)22(21)27/h8-11,13,16H,2-7,12H2,1H3,(H,31,33).
What are the key properties of 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 566.98 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118353781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).